Rovibrational Energy Transitions and Coupled Chemical Reaction Modeling of H+H2 and He+H2 in DSMC

Title & Authors
Rovibrational Energy Transitions and Coupled Chemical Reaction Modeling of H+H2 and He+H2 in DSMC
Kim, Jae Gang;

Abstract
A method of describing the rovibrational energy transitions and coupled chemical reactions in the direct simulation Monte Carlo (DSMC) calculations is constructed for $\small{H(^2S)+H_2(X^1{\Sigma}_g)}$ and $\small{He(^1S)+H_2(X^1{\Sigma}_g)}$. First, the state-specific total cross sections for each rovibrational states are proposed to describe the state-resolved elastic collisions. The state-resolved method is constructed to describe the rotational-vibrational-translational (RVT) energy transitions and coupled chemical reactions by these state-specific total cross sections and the rovibrational state-to-state transition cross sections of bound-bound and bound-free transitions. The RVT energy transitions and coupled chemical reactions are calculated by the state-resolved method in various heat bath conditions without relying on a macroscopic properties and phenomenological models of the DSMC. In nonequilibrium heat bath calculations, the state-resolved method are validated with those of the master equation calculations and the existing shock-tube experimental data. In bound-free transitions, the parameters of the existing chemical reaction models of the DSMC are proposed through the calibrations in the thermochemical nonequilibrium conditions. When the bound-free transition component of the state-resolved method is replaced by the existing chemical reaction models, the same agreement can be obtained except total collision energy model.
Keywords
State-resolved method;RVT energy transition;Nonequilibrium Chemical Reaction;DSMC;
Language
English
Cited by
References
1.
Bird, G. A., Molecular Gas Dynamics and Direct Simulation of Gas Flows, Clarendon, Oxford, 1994.

2.
Koura, K., "A Set of Model Cross Sections for the Monte Carlo Simulation of Rarefied Real Gases: Atom-diatom Collisions", Physics of Fluids, Vol. 6, No. 10, 1994, pp. 3473-3486.

3.
Boyd, I. D., Bose, D. and Candler, G. V., "Monte Carlo Modeling of Nitric Oxide Formation Based on Quasi-classical Trajectory Calculations", Physics of Fluids, Vol. 9, No. 4, 1997, pp. 1162-1170.

4.
Wadsworth, D. C. and Wysong, I. J., "Vibrational Favoring Effect in DSMC Dissociation Models", Physics of Fluids, Vol. 9, No. 12, 1997, pp. 3873-3884.

5.
Gimelshein, S. F., Ivanov, M. S., Markelov, G. N. and Gorbachev, Y. E., "Statistical Simulation of Nonequilibrium Rarefied Flows with Quasiclassical Vibrational Energy Transfer Models", Journal of Thermophysics and Heat Transfer, Vol. 12, No. 4, 1998, pp. 489-495.

6.
Ozawa, T., Levin, D. A. and Wysong, I. J., "Chemical Reaction Modeling for Hypervelocity Collisions between O and HCl", Physics of Fluids, Vol. 19, No. 5, 2007, article 056102.

7.
Kim, J. G., Kwon, O. J. and Park, C., "Master Equation Study and Nonequilibrium Chemical Reactions for H+H2 and He+H2", Journal of Thermophysics and Heat Transfer, Vol. 23, No. 3, 2009, pp. 443-453.

8.
Kim, J. G., Kwon, O. J. and Park, C., "Master Equation Study and Nonequilibrium Chemical Reactions for Hydrogen Molecule", Journal of Thermophysics and Heat Transfer, Vol. 24, No. 2, 2010, pp. 281-290.

9.
Dove, J. E. and Teitelbaum, H., "The Vibrational Relaxation of H2, I: Experimental Measurement of the Rate of Relaxation by H2, He, Ne, Ar and Kr", Chemical Physics, Vol. 6, No. 3, 1974, pp 431-444.

10.
Cohen, N. and Westberg, K. R., "Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions", Journal of Physical Chemistry Reference Data, Vol. 12, No. 3, 1983, pp. 531-1267.

11.
Bird, G. A., "Monte-Carlo Simulation in An Engineering Context", Rarefied Gas Dynamics, edited by S. Fisher, AIAA, New York, 1981, pp. 239-255.

12.
Haas, B. L. and Boyd, I. D., "Models for Direct Simulation of Coupled Vibration-dissociation", Physics of Fluids A, Vol. 5, No. 2, 1993, pp. 478-489.

13.
Boyd, I. D., "A Threshold Line Dissociation Model for the Direct Simulation Monte Carlo Method", Physics of Fluids, Vol. 8, No. 5, 1996, pp. 1293-1300.

14.
Koura, K. and Matsumoto, H., "Variable Soft Sphere Molecular Model for Invers-power-law or Lennard-Jones Potential", Physics of Fluids A, Vol. 3, No. 10, 1991, pp. 2459-2465.

15.
Koura, K. and Matsumoto, H. "Variable Soft Sphere Molecular Model for Air Species", Physics of Fluids A, Vol. 4, No. 5, 1992, pp. 1083-1085.

16.
Hassan, H. A. and Hash, D. B., "A General Hard Sphere Model for Monte Carlo Simulation", Physics of Fluids A, Vol. 7, No. 3, 1993, pp. 738-744.

17.
Fan, J., "A General Soft-sphere Model for Monte Carlo Simulation", Physics of Fluids, Vol. 14, No, 12, 2002, pp. 4399-4405.

18.
Kim, J. G., Kwon, O. J. and Park, C., "Modification and Expansion of the General Soft-sphere Model To High Temperature Based on Collision Integrals", Physics of Fluids, Vol. 20, No. 1, 2008, article 017105.

19.
Kim, J. G. and Boyd, I. D., "Monte Carlo Simulation of Nitrogen Dissociation Based on State-Resolved Cross Sections", Physics of Fluids, Vol. 26, 2014, article 012006.

20.
Boothroyd, A. I., Keogh, W. J., Martin, P. G. and Peterson, M. R., "A Refined H3 Potential Energy Surface", Journal of Chemical Physics, Vol. 104, No. 18, 1996, pp. 7139-7152.

21.
Boothroyd, A. I., Martin, P. G. and Peterson, M. R., "Accurate Analytic He-H2 Potential Energy Surface from A Greatly Expanded Set of Ab-initio Energies", Journal of Chemical Physics, Vol. 119, No. 6, 2003, pp. 3187-3207.

22.
Bernstein, R. B., Atom-molecule collision theory-a guide for the experimentalist, Plenum Press, New York and London, 1979.

23.
Park, C., Nonequilibrium Hypersonic Aerothermodynamics, John Wiley & Sons, New York, 1990.

24.
Stallcop, J. R., Levin, E. and Partridge, H., "Transport Properties of Hydrogen", Journal of Thermophysics and Heat Transfer, Vol. 12, No. 4, 1998, pp. 514-519.

25.
Park, C., Jaffe, R. L. and Partridge, H., "Chemical Kinetic Parameters of Hyperbolic Earth Entry", Journal of Thermophysics and Heat Transfer, Vol. 15, No. 1, 2001, pp. 76-90.

26.
Mandy, M. E. and Martin, P. G., "State-to-state Rate Coefficients for H+H2", Journal of Chemical Physics, Vol. 110, No. 16, 1999, pp. 7811-7820.

27.
Park, C., "Thermochemical Relaxation in Shock Tunnels", Journal of Thermophysics and Heat Transfer, Vol. 20, No. 4, 2006, pp. 689-698.

28.
Millikan, R. C. and White, D. R., "Systematics of Vibrational Relaxation", Journal of Chemical Physics, Vol. 39, No. 12, 1963, pp. 3209-3213.